benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate

C28H33NO5 — CID 10766526

IUPACbenzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)OCc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C28H33NO5/c1-3-33-26(30)19-29(25-12-8-5-9-13-25)27(31)21(2)18-22-14-16-24(17-15-22)28(32)34-20-23-10-6-4-7-11-23/h4,6-7,10-11,14-18,25H,3,5,8-9,12-13,19-20H2,1-2H3/b21-18+
InChIKeyVVDQCISUDZNELK-DYTRJAOYSA-N
MW463.57 g/mol
LogP5.17
Rot. Bonds9

About benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate

benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate (PubChem CID 10766526) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
PubChem CID10766526
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namebenzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)OCc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C28H33NO5/c1-3-33-26(30)19-29(25-12-8-5-9-13-25)27(31)21(2)18-22-14-16-24(17-15-22)28(32)34-20-23-10-6-4-7-11-23/h4,6-7,10-11,14-18,25H,3,5,8-9,12-13,19-20H2,1-2H3/b21-18+
InChIKeyVVDQCISUDZNELK-DYTRJAOYSA-N
XLogP5.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
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ethyl 2-[benzyl(cycloheptyl)amino]acetate
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benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
ethyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768490
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
ethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-cyclopropylamino]acetate
CID 61164393
benzyl 4-acetylbenzoate
CID 590101
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
ethyl 2-[cyclohexyl-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 143885849

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate?
The IUPAC name of benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate (CID 10766526) is benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate is CCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)OCc2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate?
The InChIKey is VVDQCISUDZNELK-DYTRJAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-3-33-26(30)19-29(25-12-8-5-9-13-25)27(31)21(2)18-22-14-16-24(17-15-22)28(32)34-20-23-10-6-4-7-11-23/h4,6-7,10-11,14-18,25H,3,5,8-9,12-13,19-20H2,1-2H3/b21-18+.
What are the key properties of benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate?
benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate has a molecular weight of 463.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 10766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).